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Green Chemistry from Supercomputers: Car–Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids

In: High Performance Computing in Science and Engineering `07

Author

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  • Barbara Kirchner

    (Universität Leipzig, Lehrstuhl für Theoretische Chemie)

  • Ari P. Seitsonen

    (CNRS & Université Pierre et Marie Curie, IMPMC)

Abstract

Ionic liquids (IL) or room temperature molten salts are alternatives to “more toxic” liquids [1]. Their solvent properties can be adjusted to the particular problem by combining the right cation with the right anion, which makes them designer liquids. Usually an ionic liquid is formed by an organic cation combined with an inorganic anion [2, 3]. Further discussions on the subject can be found in the following review articles [4–6].

Suggested Citation

  • Barbara Kirchner & Ari P. Seitsonen, 2008. "Green Chemistry from Supercomputers: Car–Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids," Springer Books, in: Wolfgang E. Nagel & Dietmar Kröner & Michael Resch (ed.), High Performance Computing in Science and Engineering `07, pages 157-171, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-74739-0_11
    DOI: 10.1007/978-3-540-74739-0_11
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